5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
| Internal ID | 3e84e8f7-c88e-4368-a9c4-51f8b6412f01 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| SMILES (Canonical) | CC12CCC3C4(CCC(C=C4CCC3(C1(CCC2C5=COC(=O)C=C5)O)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C |
| SMILES (Isomeric) | CC12CCC3C4(CCC(C=C4CCC3(C1(CCC2C5=COC(=O)C=C5)O)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C |
| InChI | InChI=1S/C36H52O15/c1-33-9-6-19(48-31-29(44)27(42)30(22(15-38)50-31)51-32-28(43)26(41)25(40)21(14-37)49-32)13-18(33)5-11-35(45)23(33)8-10-34(2)20(7-12-36(34,35)46)17-3-4-24(39)47-16-17/h3-4,13,16,19-23,25-32,37-38,40-46H,5-12,14-15H2,1-2H3 |
| InChI Key | BEFYCYGUWHKUQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H52O15 |
| Molecular Weight | 724.80 g/mol |
| Exact Mass | 724.33062095 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of 5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/57258b80-860a-11ee-a48f-f92d8be0ec4d.jpg "2D Structure of 5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.15% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.55% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.20% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.99% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.65% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.28% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.98% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.36% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.06% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.26% | 94.45% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.12% | 89.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.90% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.86% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.57% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Drimia maritima |
| PubChem | 163006927 |
| LOTUS | LTS0122296 |
| wikiData | Q104932821 |